CID 163057399

(3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Structural Information

Molecular Formula
C41H58O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/COC
InChI
InChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-23,35-37,42-43H,24-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+,37-/m0/s1
InChIKey
XUHAFJJARJOCDZ-NOJRHLLDSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.43353 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.44081 249.0
[M+Na]+ 637.42275 248.2
[M-H]- 613.42625 249.1
[M+NH4]+ 632.46735 245.4
[M+K]+ 653.39669 239.4
[M+H-H2O]+ 597.43079 243.7
[M+HCOO]- 659.43173 253.2
[M+CH3COO]- 673.44738 265.4
[M+Na-2H]- 635.40820 233.7
[M]+ 614.43298 247.5
[M]- 614.43408 247.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.